# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3f0f80e1-a510-43e5-9378-e274c4474c3f/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for In6Ge2PtO9 / Fm-3m (225) / materials id 22186](https://mdr.nims.go.jp/datasets/182e5d09-2dea-4adc-9b66-cdfbc942978e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  24</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>   4</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell O Ge In Pt   1.0    10.0959837700000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0959837700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0959837700000001 O Ge In Pt  36   8  24   4Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.3509658600000000  0.8509658600000000  0.8509658600000000   0.3509658600000000  0.1490341400000000  0.8509658600000000   0.6490341399999999  0.8509658600000000  0.8509658600000000   0.3509658600000000  0.8509658600000000  0.1490341400000000   0.6490341399999999  0.1490341400000000  0.1490341400000000   0.6490341399999999  0.1490341400000000  0.8509658600000000   0.6490341399999999  0.8509658600000000  0.1490341400000000   0.3509658600000000  0.1490341400000000  0.1490341400000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3509658600000000  0.3509658600000000  0.3509658600000000   0.3509658600000000  0.6490341399999999  0.3509658600000000   0.6490341399999999  0.3509658600000000  0.3509658600000000   0.3509658600000000  0.3509658600000000  0.6490341399999999   0.6490341399999999  0.6490341399999999  0.6490341399999999   0.6490341399999999  0.6490341399999999  0.3509658600000000   0.6490341399999999  0.3509658600000000  0.6490341399999999   0.3509658600000000  0.6490341399999999  0.6490341399999999   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8509658600000000  0.8509658600000000  0.3509658600000000   0.8509658600000000  0.1490341400000000  0.3509658600000000   0.1490341400000000  0.8509658600000000  0.3509658600000000   0.8509658600000000  0.8509658600000000  0.6490341399999999   0.1490341400000000  0.1490341400000000  0.6490341399999999   0.1490341400000000  0.1490341400000000  0.3509658600000000   0.1490341400000000  0.8509658600000000  0.6490341399999999   0.8509658600000000  0.1490341400000000  0.6490341399999999   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.8509658600000000  0.3509658600000000  0.8509658600000000   0.8509658600000000  0.6490341399999999  0.8509658600000000   0.1490341400000000  0.3509658600000000  0.8509658600000000   0.8509658600000000  0.3509658600000000  0.1490341400000000   0.1490341400000000  0.6490341399999999  0.1490341400000000   0.1490341400000000  0.6490341399999999  0.8509658600000000   0.1490341400000000  0.3509658600000000  0.1490341400000000   0.8509658600000000  0.6490341399999999  0.1490341400000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2608441000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7608441000000000  0.0000000000000000   0.5000000000000000  0.2391559000000000  0.0000000000000000   0.7391559000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2391559000000000   0.5000000000000000  0.0000000000000000  0.7608441000000000   0.2608441000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2608441000000000  0.5000000000000000   0.5000000000000000  0.7391559000000000  0.5000000000000000   0.7391559000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7391559000000000   0.5000000000000000  0.5000000000000000  0.2608441000000000   0.7608441000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7608441000000000  0.5000000000000000   0.0000000000000000  0.2391559000000000  0.5000000000000000   0.2391559000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7391559000000000   0.0000000000000000  0.0000000000000000  0.2608441000000000   0.7608441000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2608441000000000  0.0000000000000000   0.0000000000000000  0.7391559000000000  0.0000000000000000   0.2391559000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2391559000000000   0.0000000000000000  0.5000000000000000  0.7608441000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000